3-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 201695
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-10-3-4-12(18)9(2)15(10)23-16(22)11(8)7-13(19)17-6-5-14(20)21/h3-4,18H,5-7H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: AGFBGMSPOMHDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164257605
• PubChem CID: 5417226

CALCULATED PROPERTIES

• Acid pKa: 3.819271
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.74018747
• LogD (pH = 7.4): -2.3709733
• Log P: 0.94421715
• Molar Refractivity: 80.9791 cm^3
• Polarizability: 30.942482 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds